GENERAL INFO

Title: 000256238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -925.725998011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7217 -0.5001 0.9454 2.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0871 -123.0513 -132.5468 -21.7759 5.0048 2.3422

JOB |

Energies

Energy Value Units
SCF Done: -925.726010937 Eh
Zero-point correction 0.388658 Eh
Thermal correction to Energy 0.408717 Eh
Thermal correction to Enthalpy 0.409661 Eh
Thermal correction to Gibbs Free Energy 0.341538 Eh
Sum of electronic and zero-point Energies -925.337353 Eh
Sum of electronic and thermal Energies -925.317294 Eh
Sum of electronic and thermal Enthalpies -925.316350 Eh
Sum of electronic and thermal Free Energies -925.384473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7181 0.5109 0.9500 2.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6973 -123.2825 -132.6058 -21.7927 -5.1668 -2.3008

Report data Creative Commons License
This HTML file Creative Commons License